7-acetyl-4-methoxy-1H-indole-2-carboxylic acid

C12H11NO4 — CID 12908193

IUPAC7-acetyl-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C(C)=O)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C12H11NO4/c1-6(14)7-3-4-10(17-2)8-5-9(12(15)16)13-11(7)8/h3-5,13H,1-2H3,(H,15,16)
InChIKeyGKXQDCYOBIZLMO-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.08
Rot. Bonds3

About 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid

7-acetyl-4-methoxy-1H-indole-2-carboxylic acid (PubChem CID 12908193) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-4-methoxy-1H-indole-2-carboxylic acid
PubChem CID12908193
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name7-acetyl-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C(C)=O)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C12H11NO4/c1-6(14)7-3-4-10(17-2)8-5-9(12(15)16)13-11(7)8/h3-5,13H,1-2H3,(H,15,16)
InChIKeyGKXQDCYOBIZLMO-UHFFFAOYSA-N
XLogP2.08
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-chlorobenzoyl)-4-methoxy-1H-indole-2-carboxylic acid
CID 12908178
methyl 7-bromo-4-methoxy-1H-indole-2-carboxylate
CID 7141912
(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 51342241
6-methoxy-4-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 3998305
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
4-chloro-5,6-dimethoxy-1H-indole-2-carboxylic acid
CID 55250200
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
5,7-dimethoxy-1H-indole-2-carboxylic acid
CID 7131354
4-methoxy-5-methyl-1H-indole-2-carboxylic acid
CID 4262975
4-(2-carboxy-5-hydroxy-1H-indol-7-yl)-5-methoxy-1H-indole-2-carboxylic acid
CID 166764984
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid (CID 12908193) is 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid is COc1ccc(C(C)=O)c2[nH]c(C(=O)O)cc12.
What is the InChIKey of 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is GKXQDCYOBIZLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6(14)7-3-4-10(17-2)8-5-9(12(15)16)13-11(7)8/h3-5,13H,1-2H3,(H,15,16).
What are the key properties of 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid?
7-acetyl-4-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 12908193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).